N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid

C38H34ClFN4O7S2 — CID 56644742

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
SMILESC#CCN[C@@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C31H26ClFN4O4S.C7H8O3S/c1-3-13-34-27(18-42(2,38)39)30-12-11-28(41-30)21-7-9-26-24(15-21)31(36-19-35-26)37-23-8-10-29(25(32)16-23)40-17-20-5-4-6-22(33)14-20;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-12,14-16,19,27,34H,13,17-18H2,2H3,(H,35,36,37);2-5H,1H3,(H,8,9,10)/t27-;/m0./s1
InChIKeyJALQZHFIRQNNAX-YCBFMBTMSA-N
MW777.30 g/mol
LogP7.56
Rot. Bonds12

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid (PubChem CID 56644742) has the molecular formula C38H34ClFN4O7S2 and a molecular weight of 777.30 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
PubChem CID56644742
Molecular FormulaC38H34ClFN4O7S2
Molecular Weight777.30 g/mol
Exact Mass776.15
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
SMILESC#CCN[C@@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C31H26ClFN4O4S.C7H8O3S/c1-3-13-34-27(18-42(2,38)39)30-12-11-28(41-30)21-7-9-26-24(15-21)31(36-19-35-26)37-23-8-10-29(25(32)16-23)40-17-20-5-4-6-22(33)14-20;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-12,14-16,19,27,34H,13,17-18H2,2H3,(H,35,36,37);2-5H,1H3,(H,8,9,10)/t27-;/m0./s1
InChIKeyJALQZHFIRQNNAX-YCBFMBTMSA-N
XLogP7.56
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.30
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-2-methylsulfonyl-1-(propylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 46865123
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 123936632
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(R)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 123698195
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 118717615
3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)
CID 90196896
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)
CID 161308717
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine
CID 67002325
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate
CID 66545304
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol
CID 71124229
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(R)-methylsulfinyl]-1-(prop-2-enylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 123456631

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid (CID 56644742) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid is C#CCN[C@@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?
The InChIKey is JALQZHFIRQNNAX-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H26ClFN4O4S.C7H8O3S/c1-3-13-34-27(18-42(2,38)39)30-12-11-28(41-30)21-7-9-26-24(15-21)31(36-19-35-26)37-23-8-10-29(25(32)16-23)40-17-20-5-4-6-22(33)14-20;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-12,14-16,19,27,34H,13,17-18H2,2H3,(H,35,36,37);2-5H,1H3,(H,8,9,10)/t27-;/m0./s1.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid has a molecular weight of 777.30 g/mol, XLogP of 7.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1R)-2-methylsulfonyl-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 56644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).